CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04924_p0 (5271)

Formula C₂₀H₂₆N₂O₄

MW 358.44

InChIKey QQQIECGTIMUVDS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.9651

PSA 60.03

MR 100.718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.3096

PM7_Total_Energy_ev -4359.8208

PM7_Electronic_Energy_ev -32764.71991

PM7_Dipole_Debye 5.75499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 416.37

PM7_COSMO_Volue_cubic_ang 447.47

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.349218034351145

OPENEYE_Name ~{N}-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxy-benzamide

SMILES c1cc(c(cc1C(=O)NCc2ccc(cc2)OCCN(C)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)NCc1ccc(cc1)OCCN(C)C

InChI 1/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)

AuxInfo 1/1/N:14,15,16,17,2,3,1,5,6,4,19,20,7,18,9,8,10,11,12,13,21,22,23,24,25,26/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;;;;;s9;;s19;s13s18;s14s15s19;d13;s11s16;s12s17;s10s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;3.8408,2.3733,0;5.3421,1.5037,0;-.8675,.4975,0;4.3446,3.2431,0;5.8459,2.3735,0;.8675,1.5027,0;.8675,.4975,0;4.342,1.508,0;5.3498,3.2476,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.3548,6.7146,0;4.8561,7.5785,0;-2.3886,3.3732,0;.866,3.5104,0;3.4648,-.0063,0;4.8535,5.8464,0;5.3523,4.9797,0;2.5995,.495,0;4.3548,6.7132,0;1.7313,-1.0038,0;-2.3856,2.3732,0;0,3.0104,0;5.851,4.1129,0;0,-.5,0;3.3408,2.3733,0;5.5908,1.0699,0;-1.3001,.2469,0;4.094,3.6758,0;6.3459,2.3713,0;1.3012,1.7514,0;3.3541,6.2146,0;3.3555,7.2146,0;2.8548,6.7153,0;4.4234,7.8291,0;5.2887,7.3278,0;5.1067,8.0111,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.2142,-.4389,0;3.8975,-.2569,0;4.4202,5.597,0;5.2869,6.0958,0;5.7857,5.229,0;4.9189,4.7303,0;2.6003,.995,0;

Duplicates DB04924_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04924_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04924_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04924_p0.sdf

Formula	C₂₀H₂₆N₂O₄
MW	358.44
InChIKey	QQQIECGTIMUVDS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.9651
PSA	60.03
MR	100.718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.3096
PM7_Total_Energy_ev	-4359.8208
PM7_Electronic_Energy_ev	-32764.71991
PM7_Dipole_Debye	5.75499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	416.37
PM7_COSMO_Volue_cubic_ang	447.47
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.349218034351145
OPENEYE_Name	~{N}-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxy-benzamide
SMILES	c1cc(c(cc1C(=O)NCc2ccc(cc2)OCCN(C)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)NCc1ccc(cc1)OCCN(C)C
InChI	1/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)
AuxInfo	1/1/N:14,15,16,17,2,3,1,5,6,4,19,20,7,18,9,8,10,11,12,13,21,22,23,24,25,26/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;;;;;s9;;s19;s13s18;s14s15s19;d13;s11s16;s12s17;s10s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;3.8408,2.3733,0;5.3421,1.5037,0;-.8675,.4975,0;4.3446,3.2431,0;5.8459,2.3735,0;.8675,1.5027,0;.8675,.4975,0;4.342,1.508,0;5.3498,3.2476,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.3548,6.7146,0;4.8561,7.5785,0;-2.3886,3.3732,0;.866,3.5104,0;3.4648,-.0063,0;4.8535,5.8464,0;5.3523,4.9797,0;2.5995,.495,0;4.3548,6.7132,0;1.7313,-1.0038,0;-2.3856,2.3732,0;0,3.0104,0;5.851,4.1129,0;0,-.5,0;3.3408,2.3733,0;5.5908,1.0699,0;-1.3001,.2469,0;4.094,3.6758,0;6.3459,2.3713,0;1.3012,1.7514,0;3.3541,6.2146,0;3.3555,7.2146,0;2.8548,6.7153,0;4.4234,7.8291,0;5.2887,7.3278,0;5.1067,8.0111,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.2142,-.4389,0;3.8975,-.2569,0;4.4202,5.597,0;5.2869,6.0958,0;5.7857,5.229,0;4.9189,4.7303,0;2.6003,.995,0;
Duplicates	DB04924_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04924_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04924_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04924_p0.sdf